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2BGD
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STRUCTURE-BASED DESIGN OF PROTEIN TYROSINE PHOSPHATASE-1B INHIBITORS
Descriptor:PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1, 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, ...
Authors:Black, E., Breed, J., Breeze, A.L., Embrey, K., Garcia, R., Gero, T.W., Godfrey, L., Kenny, P.W., Morley, A.D., Minshull, C.A., Pannifer, A.D., Read, J., Rees, A., Russell, D.J., Toader, D., Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2015-09-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BGE
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STRUCTURE-BASED DESIGN OF PROTEIN TYROSINE PHOSPHATASE-1B INHIBITORS
Descriptor:PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1, 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
Authors:Black, E., Breed, J., Breeze, A.L., Embrey, K., Garcia, R., Gero, T.W., Godfrey, L., Kenny, P.W., Morley, A.D., Minshull, C.A., Pannifer, A.D., Read, J., Rees, A., Russell, D.J., Toader, D., Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2ZD1
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH TMC278 (RILPIVIRINE), A NON-NUCLEOSIDE RT INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, SULFATE ION, ...
Authors:Das, K., Bauman, J.D., Clark Jr., A.D., Shatkin, A.J., Arnold, E.
Deposit date:2007-11-16
Release date:2008-02-12
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
2ZE2
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CRYSTAL STRUCTURE OF L100I/K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH TMC278 (RILPIVIRINE), A NON-NUCLEOSIDE RT INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile
Authors:Das, K., Bauman, J.D., Clark Jr., A.D., Shatkin, A.J., Arnold, E.
Deposit date:2007-12-05
Release date:2008-02-12
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3BGR
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CRYSTAL STRUCTURE OF K103N/Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH TMC278 (RILPIVIRINE), A NON-NUCLEOSIDE RT INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
Authors:Das, K., Bauman, J.D., Clark Jr., A.D., Shatkin, A.J., Arnold, E.
Deposit date:2007-11-27
Release date:2008-02-12
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
5DKN
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CRYSTAL STRUCTURE OF CALCIUM-LOADED S100B BOUND TO SBI4225
Descriptor:Protein S100-B, CALCIUM ION, 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
Authors:Cavalier, M.C., Ansari, M.I., Pierce, A.D., Wilder, P.T., McKnight, L.E., Raman, E.P., Neau, D.B., Bezawada, P., Alasady, M.J., Varney, K.M., Toth, E.A., MacKerell Jr., A.D., Coop, A., Weber, D.J.
Deposit date:2015-09-03
Release date:2016-01-20
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.528 Å)
Cite:Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
J.Med.Chem., 59, 2016
5DKQ
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CRYSTAL STRUCTURE OF CALCIUM-LOADED S100B BOUND TO SBI4214
Descriptor:Protein S100-B, CALCIUM ION, 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
Authors:Cavalier, M.C., Ansari, M.I., Pierce, A.D., Wilder, P.T., McKnight, L.E., Raman, E.P., Neau, D.B., Bezawada, P., Alasady, M.J., Varney, K.M., Toth, E.A., MacKerell Jr., A.D., Coop, A., Weber, D.J.
Deposit date:2015-09-03
Release date:2016-01-20
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.591 Å)
Cite:Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
J.Med.Chem., 59, 2016
5DKR
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CRYSTAL STRUCTURE OF CALCIUM-LOADED S100B BOUND TO SBI29
Descriptor:Protein S100-B, CALCIUM ION, 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
Authors:Cavalier, M.C., Ansari, M.I., Pierce, A.D., Wilder, P.T., McKnight, L.E., Raman, E.P., Neau, D.B., Bezawada, P., Alasady, M.J., Varney, K.M., Toth, E.A., MacKerell Jr., A.D., Coop, A., Weber, D.J.
Deposit date:2015-09-03
Release date:2016-01-20
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.742 Å)
Cite:Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
J.Med.Chem., 59, 2016
5ER4
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CRYSTAL STRUCTURE OF CALCIUM-LOADED S100B BOUND TO SC0025
Descriptor:Protein S100-B, CALCIUM ION, 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol
Authors:Cavalier, M.C., Melville, Z.E., Aligholizadeh, E., Fang, L., Alasady, M.J., Pierce, A.D., Wilder, P.T., MacKerell Jr., A.D., Weber, D.J.
Deposit date:2015-11-13
Release date:2016-06-08
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.813 Å)
Cite:Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
5ER5
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CRYSTAL STRUCTURE OF CALCIUM-LOADED S100B BOUND TO SC1990
Descriptor:Protein S100-B, CALCIUM ION, ETHIDIUM
Authors:Cavalier, M.C., Melville, Z.E., Aligholizadeh, E., Fang, L., Alasady, M.J., Pierce, A.D., Wilder, P.T., MacKerell Jr., A.D., Weber, D.J.
Deposit date:2015-11-13
Release date:2016-06-08
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
1ETF
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REV RESPONSE ELEMENT (RRE) RNA COMPLEXED WITH REV PEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor:REV RESPONSE ELEMENT RNA, REV PEPTIDE
Authors:Battiste, J.L., Mao, H., Rao, N.S., Tan, R., Muhandiram, D.R., Kay, L.E., Frankel, A.D., Willamson, J.R.
Deposit date:1996-08-28
Release date:1997-03-12
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Alpha helix-RNA major groove recognition in an HIV-1 rev peptide-RRE RNA complex.
Science, 273, 1996
1ETG
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REV RESPONSE ELEMENT (RRE) RNA COMPLEXED WITH REV PEPTIDE, NMR, 19 STRUCTURES
Descriptor:REV RESPONSIVE ELEMENT RNA, REV PEPTIDE
Authors:Battiste, J.L., Mao, H., Rao, N.S., Tan, R., Muhandiram, D.R., Kay, L.E., Frankel, A.D., Willamson, J.R.
Deposit date:1996-08-28
Release date:1997-03-12
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Alpha helix-RNA major groove recognition in an HIV-1 rev peptide-RRE RNA complex.
Science, 273, 1996
1FI1
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FHUA IN COMPLEX WITH LIPOPOLYSACCHARIDE AND RIFAMYCIN CGP4832
Descriptor:FERRICHROME-IRON RECEPTOR, 2-amino-2-deoxy-alpha-D-glucopyranose, 3-DEOXY-D-GLUCOSAMINE, ...
Authors:Ferguson, A.D., Koedding, J., Boes, C., Walker, G., Coulton, J.W., Diederichs, K., Braun, V., Welte, W.
Deposit date:2000-08-03
Release date:2001-08-29
Last modified:2012-06-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Active transport of an antibiotic rifamycin derivative by the outer-membrane protein FhuA.
Structure, 9, 2001
1S9E
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385
Descriptor:POL polyprotein [Contains:Reverse transcriptase], POL polyprotein [Contains: Reverse transcriptase], 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
Authors:Das, K., Clark Jr., A.D., Ludovici, D.W., Kukla, M.J., Decorte, B., Lewi, P.J., Hughes, S.H., Janssen, P.A., Arnold, E.
Deposit date:2004-02-04
Release date:2004-05-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
1S9G
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394.
Descriptor:POL polyprotein [Contains: Reverse transcriptase], 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
Authors:Das, K., Clark Jr., A.D., Ludovici, D.W., Kukla, M.J., Decorte, B., Lewi, P.J., Hughes, S.H., Janssen, P.A., Arnold, E.
Deposit date:2004-02-04
Release date:2004-05-11
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
2AIT
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DETERMINATION OF THE COMPLETE THREE-DIMENSIONAL STRUCTURE OF THE ALPHA-AMYLASE INHIBITOR TENDAMISTAT IN AQUEOUS SOLUTION BY NUCLEAR MAGNETIC RESONANCE AND DISTANCE GEOMETRY
Descriptor:TENDAMISTAT
Authors:Kline, A.D., Braun, W., Guntert, P., Billeter, M., Wuthrich, K.
Deposit date:1989-05-24
Release date:1990-04-15
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Determination of the complete three-dimensional structure of the alpha-amylase inhibitor tendamistat in aqueous solution by nuclear magnetic resonance and distance geometry.
J.Mol.Biol., 204, 1988
2B5J
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R165481
Descriptor:Reverse transcriptase P66 SUBUNIT, Reverse transcriptase P51 SUBUNIT, MANGANESE (II) ION, ...
Authors:Himmel, D.H., Das, K., Clark Jr., A.D., Hughes, S.H., Benjahad, A., Oumouch, S., Guillemont, J., Coupa, S., Poncelet, A., Csoka, I., Meyer, C., Andries, K., Mguyen, C.H., Grierson, D.S., Arnold, E.
Deposit date:2005-09-28
Release date:2005-12-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
2BE2
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH R221239
Descriptor:REVERSE TRANSCRIPTASE P66 SUBUNIT, REVERSE TRANSCRIPTASE P51 SUBUNIT, SUCROSE, ...
Authors:Himmel, D.M., Das, K., Clark Jr., A.D., Hughes, S.H., Benjahad, A., Oumouch, S., Guillemont, J., Coupa, S., Poncelet, A., Csoka, I., Meyer, C., Andries, K., Nguyen, C.H., Grierson, D.S., Arnold, E.
Deposit date:2005-10-21
Release date:2005-12-06
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
1COL
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REFINED STRUCTURE OF THE PORE-FORMING DOMAIN OF COLICIN A AT 2.4 ANGSTROMS RESOLUTION
Descriptor:COLICIN A
Authors:Parker, M.W., Postma, J.P.M., Pattus, F., Tucker, A.D., Tsernoglou, D.
Deposit date:1991-07-06
Release date:1992-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Refined structure of the pore-forming domain of colicin A at 2.4 A resolution.
J.Mol.Biol., 224, 1992
1PRE
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PROAEROLYSIN
Descriptor:PROAEROLYSIN
Authors:Parker, M.W., Buckley, J.T., Postma, J.P.M., Tucker, A.D., Tsernoglou, D.
Deposit date:1995-09-15
Release date:1996-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the Aeromonas toxin proaerolysin in its water-soluble and membrane-channel states.
Nature, 367, 1994
1QFF
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E. COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX WITH BOUND FERRICHROME-IRON
Descriptor:FERRIC HYDROXAMATE UPTAKE RECEPTOR, 2-amino-2-deoxy-alpha-D-glucopyranose, 3-DEOXY-D-GLUCOSAMINE, ...
Authors:Ferguson, A.D., Hofmann, E., Coulton, J.W., Diederichs, K., Welte, W.
Deposit date:1999-04-10
Release date:2000-07-26
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A conserved structural motif for lipopolysaccharide recognition by procaryotic and eucaryotic proteins.
Structure Fold.Des., 8, 2000
1QFG
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E. COLI FERRIC HYDROXAMATE RECEPTOR (FHUA)
Descriptor:PROTEIN (FERRIC HYDROXAMATE UPTAKE RECEPTOR), 2-amino-2-deoxy-alpha-D-glucopyranose, 3-DEOXY-D-GLUCOSAMINE, ...
Authors:Ferguson, A.D., Welte, W., Hofmann, E., Lindner, B., Holst, O., Coulton, J.W., Diederichs, K.
Deposit date:1999-04-10
Release date:2000-07-26
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A conserved structural motif for lipopolysaccharide recognition by procaryotic and eucaryotic proteins.
Structure Fold.Des., 8, 2000
1QJQ
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FERRIC HYDROXAMATE RECEPTOR FROM ESCHERICHIA COLI (FHUA)
Descriptor:FERRIC HYDROXAMATE RECEPTOR, 3-DEOXY-D-GLUCOSAMINE, 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID, ...
Authors:Ferguson, A.D., Braun, V., Fiedler, H.-P., Coulton, J.W., Diederichs, K., Welte, W.
Deposit date:1999-06-29
Release date:2000-06-05
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Crystal Structure of the Antibiotic Albomycin in Complex with the Outer Membrane Protein Fhua
Protein Sci., 9, 2000
1QKC
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ESCHERICHIA COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX DELTA TWO-ALBOMYCIN
Descriptor:FERRIC HYDROXAMATE RECEPTOR, 2-amino-2-deoxy-alpha-D-glucopyranose, 3-DEOXY-D-GLUCOSAMINE, ...
Authors:Ferguson, A.D., Braun, V., Fiedler, H.-P., Coulton, J.W., Diederichs, K., Welte, W.
Deposit date:1999-07-18
Release date:2000-06-05
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal Structure of the Antibiotic Albomycin in Complex with the Outer Membrane Protein Fhua
Protein Sci., 9, 2000
1RK2
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E. COLI RIBOKINASE COMPLEXED WITH RIBOSE AND ADP, SOLVED IN SPACE GROUP P212121
Descriptor:RIBOKINASE, RIBOSE, TETRAFLUOROALUMINATE ION, ...
Authors:Sigrell, J.A., Cameron, A.D., Mowbray, S.L.
Deposit date:1999-05-20
Release date:1999-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Induced fit on sugar binding activates ribokinase.
J.Mol.Biol., 290, 1999